ID: ALA5281560
Chembl Id: CHEMBL5281560
Max Phase: Preclinical
Molecular Formula: C17H17N5OS
Molecular Weight: 339.42
Associated Items:
Canonical SMILES: CC(Sc1nnnn1-c1ccccc1)C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C17H17N5OS/c1-13(16(23)18-12-14-8-4-2-5-9-14)24-17-19-20-21-22(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,18,23)
Standard InChI Key: XZTUPGCLOTYNFM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 339.42 | Molecular Weight (Monoisotopic): 339.1154 | AlogP: 2.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -2.55 |
| 1. DiPuma T, Thabthimthong T, Kelley EH, Konczak K, Beulke M, Herbert C, S Habeeb Mohammad T, Starus A, Nocek B, Olsen KW, Holz RC, Becker DP.. (2023) Tetrazole-based inhibitors of the bacterial enzyme N-succinyl-l,l-2,6-diaminopimelic acid desuccinylase as potential antibiotics., 83 [PMID:36764468] [10.1016/j.bmcl.2023.129177] |
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